Dear All,
I am trying to find out the transition state of O2 binding to a metal
surface.
*Description of Intermediates:* In one intermediate, two spins are present
on the O2 molecule whereas, in 2nd, one spin is transferred to the metal
atoms.
To find the transition state, I am using NEB calculat
Dear All,
I have a general question regarding NEB input. I want to study a system in
which there are two intermediate images with different magnetic sites. For
these sites, I wish to specify different starting magnetizations for
different NEB images. How can I mention different starting magnetizati
ole path twice, using both spin states, in order to evaluate
> where the crossing happens. I suppose you cannot constraint
> magnetization for a single image, using tot_magnetization you can only
> fix it along the path.
> HTH
> Giuseppe
>
> Quoting PARVEEN N/A :
>
> > De
gh the minimum energy path represented by the two
> low-energy branches of the two paths (the triplet one on the left of
> the crossing point, the singlet one on the right of the crossing point).
> HTH
> Giuseppe
>
> Quoting PARVEEN N/A :
>
> > Thank you very much Prof. Giu
Dear All,
I am trying to make molecular orbitals of a triplet dioxygen molecule (O2)
for which I am using pp.x available in QE. I am able to draw O2 orbitals
upto pi antibonding orbitals which intuitively looks correct to me . After
that, I want to plot a sigma antibonding orbital of O2 but I am ge
